1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C26H25FN4O5 — CID 25003925

IUPAC1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(CN(CC(=O)O)C3CCc4cc(C(=O)O)ccc43)ncn2)ccc1F
InChIInChI=1S/C26H25FN4O5/c1-15-8-16(2-6-21(15)27)11-28-25(34)22-10-19(29-14-30-22)12-31(13-24(32)33)23-7-4-17-9-18(26(35)36)3-5-20(17)23/h2-3,5-6,8-10,14,23H,4,7,11-13H2,1H3,(H,28,34)(H,32,33)(H,35,36)
InChIKeyQOQUIGBODREOJQ-UHFFFAOYSA-N
MW492.51 g/mol
LogP3.13
Rot. Bonds9

About 1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 25003925) has the molecular formula C26H25FN4O5 and a molecular weight of 492.51 g/mol. Its IUPAC name is 1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID25003925
Molecular FormulaC26H25FN4O5
Molecular Weight492.51 g/mol
Exact Mass492.18
IUPAC Name1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(CN(CC(=O)O)C3CCc4cc(C(=O)O)ccc43)ncn2)ccc1F
InChIInChI=1S/C26H25FN4O5/c1-15-8-16(2-6-21(15)27)11-28-25(34)22-10-19(29-14-30-22)12-31(13-24(32)33)23-7-4-17-9-18(26(35)36)3-5-20(17)23/h2-3,5-6,8-10,14,23H,4,7,11-13H2,1H3,(H,28,34)(H,32,33)(H,35,36)
InChIKeyQOQUIGBODREOJQ-UHFFFAOYSA-N
XLogP3.13
TPSA132.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of 1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 25003925) is 1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for 1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for 1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1cc(CNC(=O)c2cc(CN(CC(=O)O)C3CCc4cc(C(=O)O)ccc43)ncn2)ccc1F.
What is the InChIKey of 1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is QOQUIGBODREOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O5/c1-15-8-16(2-6-21(15)27)11-28-25(34)22-10-19(29-14-30-22)12-31(13-24(32)33)23-7-4-17-9-18(26(35)36)3-5-20(17)23/h2-3,5-6,8-10,14,23H,4,7,11-13H2,1H3,(H,28,34)(H,32,33)(H,35,36).
What are the key properties of 1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 492.51 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 25003925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).